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Cd2SiNiO4

Alexandria ALEX

Alex-ID: agm004872074 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Cd2SiNiO4
Alex-ID
agm004872074
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
112.16
ų
Cell a
4.8500
Å
Cell b
4.8500
Å
Cell c
5.8749
Å
α angle
114.40
°
β angle
114.40
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2SiNiO4
Cd
2.00 · 25.0%
Si
1.00 · 12.5%
Ni
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3616
eV/atom
Formation energy
-1.5873
eV/atom
Corrected total energy
-45.5855
eV
Raw total energy
-40.6123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.2504
Total magnetisation
0.9981
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

Cd2SiO4 Ni

Computed at

2023-01-28 02:58:52.617025

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004872074).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004872074
data_agm004872074
_cell_length_a     4.84999
_cell_length_b     4.84999
_cell_length_c     5.87486
_cell_angle_alpha  114.40005
_cell_angle_beta   114.40007
_cell_angle_gamma  89.98507
_cell_volume       112.16280
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cd1 Cd 0.74997 0.25001 0.49984 1.00000
  Cd2 Cd 0.25001 0.74997 0.49984 1.00000
  Si1 Si 0.49984 0.49984 0.99966 1.00000
  Ni1 Ni 0.00084 0.00085 0.00205 1.00000
  O1 O 0.60853 0.60853 0.80964 1.00000
  O2 O 0.39139 0.79868 0.18997 1.00000
  O3 O 0.79868 0.39139 0.18997 1.00000
  O4 O 0.20103 0.20103 0.80959 1.00000
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